2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one

C49H40F6N4O3 — CID 159662818

IUPAC2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)=NO1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C25H19F3N2O2.C24H21F3N2O/c26-25(27,28)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-30(23)21-10-5-17(6-11-21)22-15-24(31)32-29-22;25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30/h3-12,14H,1-2,13,15H2;3-12,14,28,30H,1-2,13,15H2/b;28-22+
InChIKeyMTAJAQRDAMKJMX-APGJPFGKSA-N
MW846.87 g/mol
LogP11.92
Rot. Bonds7

About 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one

2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (PubChem CID 159662818) has the molecular formula C49H40F6N4O3 and a molecular weight of 846.87 g/mol. Its IUPAC name is 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
PubChem CID159662818
Molecular FormulaC49H40F6N4O3
Molecular Weight846.87 g/mol
Exact Mass846.30
IUPAC Name2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one
SMILESO=C1CC(c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)=NO1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIInChI=1S/C25H19F3N2O2.C24H21F3N2O/c26-25(27,28)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-30(23)21-10-5-17(6-11-21)22-15-24(31)32-29-22;25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30/h3-12,14H,1-2,13,15H2;3-12,14,28,30H,1-2,13,15H2/b;28-22+
InChIKeyMTAJAQRDAMKJMX-APGJPFGKSA-N
XLogP11.92
TPSA89.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.87
LogP ≤ 511.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The IUPAC name of 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one (CID 159662818) is 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one.
What is the SMILES notation for 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The canonical SMILES for 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is O=C1CC(c2ccc(N3CCCc4cc(-c5ccc(C(F)(F)F)cc5)ccc43)cc2)=NO1.[H]/N=C(\CO)c1ccc(N2CCCc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1.
What is the InChIKey of 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
The InChIKey is MTAJAQRDAMKJMX-APGJPFGKSA-N. The full InChI is InChI=1S/C25H19F3N2O2.C24H21F3N2O/c26-25(27,28)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-30(23)21-10-5-17(6-11-21)22-15-24(31)32-29-22;25-24(26,27)20-8-3-16(4-9-20)18-7-12-23-19(14-18)2-1-13-29(23)21-10-5-17(6-11-21)22(28)15-30/h3-12,14H,1-2,13,15H2;3-12,14,28,30H,1-2,13,15H2/b;28-22+.
What are the key properties of 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one?
2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one has a molecular weight of 846.87 g/mol, XLogP of 11.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-2-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]ethanol;3-[4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]phenyl]-4H-1,2-oxazol-5-one is sourced from PubChem (CID 159662818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).